CID 53486

76410-20-3

Structural Information

Molecular Formula
C23H28N2O4
SMILES
CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CNCC3=CC=CC=C3)O)C)C
InChI
InChI=1S/C23H28N2O4/c1-4-28-23(27)22-16(2)25(3)21-11-10-19(12-20(21)22)29-15-18(26)14-24-13-17-8-6-5-7-9-17/h5-12,18,24,26H,4,13-15H2,1-3H3
InChIKey
XFOFRJHLQZXTAG-UHFFFAOYSA-N
Compound name
ethyl 5-[3-(benzylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

396.2049 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.212176 197.4
[M+Na]+ 419.194118 203.5
[M-H]- 395.197624 202.6
[M+NH4]+ 414.238723 209.1
[M+K]+ 435.168058 199.1
[M+H-H2O]+ 379.202160 188.2
[M+HCOO]- 441.203101 217.6
[M+CH3COO]- 455.218751 224.5
[M+Na-2H]- 417.179566 197.1
[M]+ 396.20435142 203.6
[M]- 396.20544858 203.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe